bulk:  Mg hcp 3.2027793
catoi: 0.991824332358
subst:  Cu 3.54
v1: 11796.9777571
n1: 512
v1pa: 23.0409721818
ene0: -773.17852
ene0pa: -1.51011429688
subst n: 29
ene1nm: -774.91051
ene1nmf: 0.297895703125
ene2m: -775.38073
ene2mf: -0.172324296875
ene3v: -775.38327
ene3vf: -0.174864296875
esubf: -0.174864296875
V4: 11780.5587379
vintf:  6.62195302828
vintfr:  0.287399028827
